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	hartrees
Energy at 0K	-51.992858
Energy at 298.15K	-51.995789
HF Energy	-51.906898
Nuclear repulsion energy	24.948457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2855	2729	0.05
2	A₁	2133	2039	15.10
3	A₁	1368	1308	2.63
4	A₁	1128	1079	2.18
5	A₁	737	704	3.46
6	A₂	1307	1250	0.00
7	A₂	676	646	0.00
8	B₁	2131	2037	44.37
9	B₁	807	771	2.04
10	B₂	2814	2690	35.30
11	B₂	1377	1316	198.19
12	B₂	558	533	32.04

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.728	-0.114
B2	0.000	-0.728	-0.114
H3	0.896	0.000	0.565
H4	-0.896	0.000	0.565
H5	0.000	1.890	0.003
H6	0.000	-1.890	0.003

	B1	B2	H3	H4	H5	H6
B1		1.4563	1.3396	1.3396	1.1676	2.6207
B2	1.4563		1.3396	1.3396	2.6207	1.1676
H3	1.3396	1.3396		1.7924	2.1658	2.1658
H4	1.3396	1.3396	1.7924		2.1658	2.1658
H5	1.1676	2.6207	2.1658	2.1658		3.7798
H6	2.6207	1.1676	2.1658	2.1658	3.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	H3	57.074	B1	B2	H4	57.074
B1	B2	H6	174.245	B1	H3	B2	65.851
B1	H4	B2	65.851	B2	B1	H3	57.074
B2	B1	H4	57.074	B2	B1	H5	174.245
H3	B1	H4	83.977	H3	B1	H5	119.339
H3	B2	H4	83.977	H3	B2	H6	119.339
H4	B1	H5	119.339	H4	B2	H6	119.339

All results from a given calculation for HBHHBH (Diborane(4) C2V)

using model chemistry: B2PLYP=FULL/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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